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Chemical ID: 5241778
Chemical ID:
5241778
Name [?]:
1-benzyl-1-methyl-3,4,5,6-tetrahydro-2H-pyridin-3-ol
SMILES [?]:
C[N+]1(CCCC(C1)O)Cc2ccccc2
InChi [?]:
InChI=1/C13H20NO/c1-14(9-5-8-13(15)11-14)10-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3/q+1
InChi Info:
AuxInfo=1/0/N:1,13,12,14,4,11,15,5,3,9,7,10,6,2,8/E:(3,4)(6,7)/CRV:14+1/rA:15cCN+CCCCCOCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s2;s9;s10;d11;s12;d13;d10s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20NO+ |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -19.2738 |
Area: | 372.131 |
Solvation: | -28.577 |
Coulombic: | 6.8476 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 206.304 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 0.33 |
LogP (Chemaxon): | -2.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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